@MOLECULE 76964655 32 33 1 SMALL USER_CHARGES @ATOM 1 O1 2.7298 2.7308 -0.7822 O.3 1 noname -0.2857 2 N1 -2.0383 -0.9274 -3.9523 N.3 1 noname -0.1204 3 N2 -2.2882 -2.5215 -2.3296 N.2 1 noname -0.2640 4 C1 -1.8750 -1.8699 -5.0225 C.3 1 noname 0.0059 5 C2 -2.3377 -3.3245 -4.6727 C.3 1 noname -0.0202 6 C3 -2.8338 -3.4850 -3.1984 C.3 1 noname 0.0421 7 C4 -1.9304 -1.3280 -2.6866 C.2 1 noname -0.0691 8 C5 -3.2512 -0.2286 -4.1223 C.3 1 noname -0.0070 9 C6 -1.3024 -0.4694 -1.8890 C.2 1 noname -0.0189 10 C7 -0.6569 -0.8004 -0.7687 C.2 1 noname -0.0301 11 C8 0.1942 0.0800 -0.1689 C.2 1 noname -0.0358 12 C9 1.0844 0.9696 -0.8908 C.2 1 noname -0.0226 13 C10 0.1730 0.0381 1.2593 C.2 1 noname -0.0632 14 C11 1.9001 1.8757 -0.1474 C.2 1 noname 0.0005 15 C12 0.9840 0.9506 1.9915 C.2 1 noname -0.0499 16 C13 1.8237 1.8625 1.2818 C.2 1 noname -0.0333 17 H1 -2.4150 -1.5184 -5.9018 H 1 noname 0.0435 18 H2 -0.8153 -1.9708 -5.2572 H 1 noname 0.0435 19 H3 -3.1293 -3.6286 -5.3576 H 1 noname 0.0298 20 H4 -1.4761 -3.9705 -4.8417 H 1 noname 0.0298 21 H5 -3.9217 -3.4232 -3.1724 H 1 noname 0.0515 22 H6 -2.6068 -4.4872 -2.8348 H 1 noname 0.0515 23 H7 -3.3752 0.4871 -3.3096 H 1 noname 0.0398 24 H8 -4.0815 -0.9348 -4.1145 H 1 noname 0.0398 25 H9 -3.2344 0.3019 -5.0743 H 1 noname 0.0398 26 H10 -1.3144 0.4868 -2.1452 H 1 noname 0.0656 27 H11 -0.7976 -1.6951 -0.3688 H 1 noname 0.0630 28 H12 1.1268 0.9481 -1.9097 H 1 noname 0.0656 29 H13 -0.4155 -0.6368 1.7477 H 1 noname 0.0628 30 H14 0.9657 0.9532 3.0113 H 1 noname 0.0623 31 H15 2.3880 2.5269 1.8115 H 1 noname 0.0650 32 H16 2.6528 2.6023 -1.7507 H 1 noname 0.2181 @BOND 1 1 14 1 2 1 32 1 3 2 4 1 4 2 7 1 5 2 8 1 6 3 6 1 7 3 7 2 8 4 5 1 9 4 17 1 10 4 18 1 11 5 6 1 12 5 19 1 13 5 20 1 14 6 21 1 15 6 22 1 16 7 9 1 17 8 23 1 18 8 24 1 19 8 25 1 20 9 10 2 21 9 26 1 22 10 11 1 23 10 27 1 24 11 12 2 25 11 13 1 26 12 14 1 27 12 28 1 28 13 15 2 29 13 29 1 30 14 16 2 31 15 16 1 32 15 30 1 33 16 31 1 @SUBSTRUCTURE 1 noname 1